2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C17H16N4O2S — CID 58974646

IUPAC2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)O)s3)n2)c1
InChIInChI=1S/C17H16N4O2S/c1-9-6-10(2)8-12(7-9)20-17-18-5-4-13(21-17)15-19-11(3)14(24-15)16(22)23/h4-8H,1-3H3,(H,22,23)(H,18,20,21)
InChIKeyZPUOOGRVPLNSJV-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.97
Rot. Bonds4

About 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 58974646) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID58974646
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)O)s3)n2)c1
InChIInChI=1S/C17H16N4O2S/c1-9-6-10(2)8-12(7-9)20-17-18-5-4-13(21-17)15-19-11(3)14(24-15)16(22)23/h4-8H,1-3H3,(H,22,23)(H,18,20,21)
InChIKeyZPUOOGRVPLNSJV-UHFFFAOYSA-N
XLogP3.97
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 58974728
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-N-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 25113172
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 58974781
4-[4-(aminomethyl)-1,3-thiazol-2-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 11209142
4-(2-bromo-1,3-thiazol-4-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 11233745
N-(3,5-dimethylphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 15653050
N-(3,5-dimethylphenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 11280419
4-(azepan-1-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 112901537
ethyl 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylate
CID 163218066
2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile
CID 11163018
1-[3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 58974639
N-(4-chloro-3-methylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 70946567

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 58974646) is 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)O)s3)n2)c1.
What is the InChIKey of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZPUOOGRVPLNSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-9-6-10(2)8-12(7-9)20-17-18-5-4-13(21-17)15-19-11(3)14(24-15)16(22)23/h4-8H,1-3H3,(H,22,23)(H,18,20,21).
What are the key properties of 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 340.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58974646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).